PubChemLite - 2-(7-chloro-perfluoroheptoxy)-perfluoroethanesulfonic acid (C9HClF18O4S)

Structural Information

Molecular Formula

SMILES

C(C(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F

InChI

InChI=1S/C9HClF18O4S/c10-6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)32-8(25,26)9(27,28)33(29,30)31/h(H,29,30,31)

InChIKey

BPKLDJPVABGUPE-UHFFFAOYSA-N

Compound name

2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	582.90694	170.5
[M+Na]+	604.88888	173.2
[M-H]-	580.89238	179.7
[M+NH4]+	599.93348	181.3
[M+K]+	620.86282	183.7
[M+H-H2O]+	564.89692	158.0
[M+HCOO]-	626.89786	190.8
[M+CH3COO]-	640.91351	240.8
[M+Na-2H]-	602.87433	169.8
[M]+	581.89911	174.7
[M]-	581.90021	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.90694

170.5

[M+Na]+

604.88888

173.2

[M-H]-

580.89238

179.7

[M+NH4]+

599.93348

181.3

[M+K]+

620.86282

183.7

[M+H-H2O]+

564.89692

158.0

[M+HCOO]-

626.89786

190.8

[M+CH3COO]-

640.91351

240.8

[M+Na-2H]-

602.87433

169.8

[M]+

581.89911

174.7

[M]-

581.90021

174.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(7-chloro-perfluoroheptoxy)-perfluoroethanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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